Molecule card · MolClass #9536
6610290
6610290: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6610290P.falciparum Sensitivity · compound_name
- MolClass ID
- 9536
- InChIKey
- YJGVMLPVUAXIQN-DPUNPDONSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C3c4cc5OCOc5(cc4(C(O)C2COC(=O)C23))
- Standard InChI
- InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1
- Stored Murcko scaffold
- O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4CC2C1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.637
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
P.falciparum Sensitivity
Dataset #8 · 6610290